| 引用本文格式: Chen Juan,Wang Yu-Bao,Li Hong-Qin. First principles study on structure stability, mechanical properties and minimum thermal conductivity of Nb2SnC under high pressure [J]. J. At. Mol. Phys., 2026, 43: 044002 (in Chinese) [陈娟,王玉宝,李红琴. 高压下Nb2SnC的结构稳定性、力学性质及最小热导率的 第一性原理研究 [J]. 原子与分子物理学报, 2026, 43(4): 044002] |
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| 高压下Nb2SnC的结构稳定性、力学性质及最小热导率的 第一性原理研究 |
| First principles study on structure stability, mechanical properties and minimum thermal conductivity of Nb2SnC under high pressure |
| 摘要点击 440 全文点击 227 投稿时间：2024-12-08 修订日期：2025-01-04 |
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| DOI编号
10.19855/j.1000-0364.2026.044002 |
| 中文关键词
第一性原理计算 高压 力学性质 Nb2SnC |
| 英文关键词
First principles calculation High pressure Mechanical properties Nb2SnC |
| 基金项目
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| 中文摘要
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| 本文利用基于密度泛函理论的第一性原理计算方法系统研究了Nb2SnC在0~100 GPa压强范围内的结构稳定性、力学性质、弹性各向异性以及最小热导率. 弹性常数和声子色散曲线的计算结果表明，Nb2SnC在0到100 GPa压强范围内具有机械稳定性和动力学稳定性. 此外，Nb2SnC在不同压强下的体模量B总是大于剪切模量G，表明该化合物更易发生剪切形变. 同时，不同压强下方向相关的线性压缩系数β以及杨氏模量E的研究表明，(001)平面的线性压缩系数及杨氏模量在0 ~ 100 GPa范围内均是严格各向同性的，而(100)平面则表现出高度的各向异性，并且它们的各向异性特征会随压强增加会变得更加显著. 最后，我们利用Clarke模型和Cahill模型进一步研究了Nb2SnC在不同压强下的最小热导率，结果表明该化合物是高压环境下热障涂层材料的潜在候选者. |
| 英文摘要
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| The structure stability, mechanical properties, elastic anisotropy and minimum thermal conductivity of Nb2SnC under pressure up 100 GPa are systematically studied by using the first principles calculation based on density functional theory. The calculated elastic constants and phonon dispersion curves showed that Nb2SnC has good mechanical and dynamic stability from 0 to 100 GPa. At the same time, the bulk modulus B of Nb2SnC is always greater than the shear modulus G, indicating that the compound is more prone to shear deformation. In addition, the study of direction-dependent linear compression coefficient β and Young’s modulus E under different pressures showed that they are all strictly isotropic in the (001) plane under pressure from 0 to 100 GPa, while that showed high degree of anisotropy in the (100) plane. Finally, the minimum thermal conductivity of Nb2SnC under different pressures are further evaluated by using both Clarke’s model and Cahill’s model. The results showed that the compound is a potential candidate for thermal barrier coating materials under high pressure. |
